skip to main content

Title: From Superatomic Au25(SR)18- to Superatomic M@Au24(SR)18q Core-shell Clusters.

Au{sub 25}(SR){sub 18}{sup -} belongs to a new type of superatom that features an icosahedral Au{sub 13} core-shell structure and a protective layer of six RS(Au-SR){sub 2} motifs. This superatom has a magic number of 8 free electrons that fully fill the 1s and 1p levels of the electron-shell model. By applying this superatom concept to the core-substitution chemistry of Au{sub 25}(SR){sub 18}{sup -}, we first scanned the periodic table for the potential core atom M by applying a simple rule derived from the 8-electron count and then optimized the selected candidates by density functional theory calculations to create many series of M{at}Au{sub 24}(SR){sub 18}{sup q} core-shell nanoclusters. We found that 16 elements from groups 1, 2, and 10-14 of the periodic table can maintain both electronic and geometric structures of the original Au{sub 25}(SR){sub 18}{sup -} magic cluster, indicating that the electron-counting rule based on the superatom concept is powerful in predicting viable M{at}Au{sub 24}(SR){sub 18}{sup q} clusters. Our work opens up a promising area for experimental exploration.
Authors:
 [1] ;  [1]
  1. ORNL
Publication Date:
OSTI Identifier:
962998
DOE Contract Number:
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Inorganic Chemistry; Journal Volume: 48; Journal Issue: 7
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; ATOMS; CHEMISTRY; ELECTRONS; EXPLORATION; FUNCTIONALS; MAGIC NUCLEI